CID 3012565

Schembl1626339

Structural Information

Molecular Formula
C14H11Cl3N2O4
SMILES
C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C#N)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C14H11Cl3N2O4/c15-7-1-5-6(3-18)13(17)19(9(5)2-8(7)16)14-12(22)11(21)10(4-20)23-14/h1-2,10-12,14,20-22H,4H2/t10-,11-,12-,14-/m1/s1
InChIKey
KHIUSYDRVUXDDE-HKUMRIAESA-N
Compound name
2,5,6-trichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

375.97845 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.98573 182.0
[M+Na]+ 398.96767 196.9
[M-H]- 374.97117 184.0
[M+NH4]+ 394.01227 195.1
[M+K]+ 414.94161 188.4
[M+H-H2O]+ 358.97571 172.3
[M+HCOO]- 420.97665 183.4
[M+CH3COO]- 434.99230 190.9
[M+Na-2H]- 396.95312 178.8
[M]+ 375.97790 182.1
[M]- 375.97900 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe